Crystallography Open Database

Information card for entry 7707417

Preview

Coordinates	7707417.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	2,2'-((2-bromophenyl)(methoxy)methylene)bis(benzo[d]thiazole)
Formula	C22 H15 Br N2 O S2
Calculated formula	C22 H15 Br N2 O S2
SMILES	Brc1ccccc1C(OC)(c1sc2ccccc2n1)c1sc2ccccc2n1
Title of publication	A new C-anionic tripodal ligand 2-{bis(benzothiazolyl)(methoxy)methyl}phenyl and its bismuth complexes.
Authors of publication	Shimada, Shigeru; Yin, Shuang-Feng; Bao, Ming
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2021
Journal volume	50
Journal issue	23
Pages of publication	7949 - 7954
a	29.938 ± 0.0007 Å
b	18.6991 ± 0.0004 Å
c	13.9399 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	7803.7 ± 0.3 Å³
Cell temperature	153 K
Ambient diffraction temperature	153 K
Number of distinct elements	6
Space group number	43
Hermann-Mauguin space group symbol	F d d 2
Hall space group symbol	F 2 -2d
Residual factor for all reflections	0.0406
Residual factor for significantly intense reflections	0.0389
Weighted residual factors for significantly intense reflections	0.1011
Weighted residual factors for all reflections included in the refinement	0.1022
Goodness-of-fit parameter for all reflections included in the refinement	1.051
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
267199 (current)	2021-07-05	cif/ Updating files of 7707417, 7707418, 7707419, 7707420, 7707421, 7707422, 7707423 Original log message: Adding full bibliography for 7707417--7707423.cif.	7707417.cif
265325	2021-05-19	cif/ Adding structures of 7707417, 7707418, 7707419, 7707420, 7707421, 7707422, 7707423 via cif-deposit CGI script.	7707417.cif